CID 16775864

3-[(pyrrolidin-1-yl)methyl]benzoic acid hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₅NO₂

SMILES

C1CCN(C1)CC2=CC(=CC=C2)C(=O)O

InChI

InChI=1S/C12H15NO2/c14-12(15)11-5-3-4-10(8-11)9-13-6-1-2-7-13/h3-5,8H,1-2,6-7,9H2,(H,14,15)

InChIKey

PWICTTOVWSNXRV-UHFFFAOYSA-N

Compound name

3-(pyrrolidin-1-ylmethyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 72
Patents: 205.11028 Da
Monoisotopic Mass: -1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	206.117556	146.1
[M+Na]+	228.099498	151.8
[M-H]-	204.103004	149.6
[M+NH4]+	223.144103	164.4
[M+K]+	244.073438	148.9
[M+H-H2O]+	188.107540	138.9
[M+HCOO]-	250.108481	165.8
[M+CH3COO]-	264.124131	181.8
[M+Na-2H]-	226.084946	148.3
[M]+	205.10973142	142.9
[M]-	205.11082858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe